NCID-ZINC05706993

MMsINC code: MMs02487823

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₇
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C23H27N3O7/c1-14(25-23(32)33-13-17-6-4-3-5-7-17)20(28)26-19(21(29)24-15(2)22(30)31)12-16-8-10-18(27)11-9-16/h3-11,14-15,19,27H,12-13H2,1-2H3,(H,24,29)(H,25,32)(H,26,28)(H,30,31)/t14-,15+,19+/m1/s1

Potential Energy
Epot(MMFF94)=81.538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.483 g/mol
• logS: -4.07065
• SlogP: 1.59007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0583151
• Sterimol/B1: 2.73891
• Sterimol/B2: 5.45568
• Sterimol/B3: 5.6234
• Sterimol/B4: 9.33772
• Sterimol/L: 19.4985

Surface and Volume Properties

• Accessible surface: 781.637
• Positive charged surface: 468.601
• Negative charged surface: 313.036
• Volume: 424.875
• Hydrophobic surface: 484.257
• Hydrophilic surface: 297.38

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0